5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C26H20ClF6N3O2 — CID 87542931

IUPAC5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCN(C#N)c1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20ClF6N3O2/c1-35(16-34)23-10-7-20(27)14-22(23)24(37)36(12-11-17-3-2-4-19(13-17)25(28,29)30)15-18-5-8-21(9-6-18)38-26(31,32)33/h2-10,13-14H,11-12,15H2,1H3
InChIKeyHBIJURXZYRQDSZ-UHFFFAOYSA-N
MW555.91 g/mol
LogP7.06
Rot. Bonds8

About 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 87542931) has the molecular formula C26H20ClF6N3O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID87542931
Molecular FormulaC26H20ClF6N3O2
Molecular Weight555.91 g/mol
Exact Mass555.11
IUPAC Name5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCN(C#N)c1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20ClF6N3O2/c1-35(16-34)23-10-7-20(27)14-22(23)24(37)36(12-11-17-3-2-4-19(13-17)25(28,29)30)15-18-5-8-21(9-6-18)38-26(31,32)33/h2-10,13-14H,11-12,15H2,1H3
InChIKeyHBIJURXZYRQDSZ-UHFFFAOYSA-N
XLogP7.06
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87542775
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 174558755
N-[(4-chlorophenyl)methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 13478469
2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699008
N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 86603128
6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 91029985
3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide
CID 88930016
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzamide
CID 68699722
5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 90913958
ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate
CID 68696028

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 87542931) is 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CN(C#N)c1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is HBIJURXZYRQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF6N3O2/c1-35(16-34)23-10-7-20(27)14-22(23)24(37)36(12-11-17-3-2-4-19(13-17)25(28,29)30)15-18-5-8-21(9-6-18)38-26(31,32)33/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 555.91 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 87542931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).